3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide

C33H43N5O6S — CID 168731239

IUPAC3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1c(CNC(=O)c2cc(C3CC3)nn2C)cccc1OCc1ccc(C(=O)N2CCN(S(=O)(=O)CC(C)C)CC2C)cc1
InChIInChI=1S/C33H43N5O6S/c1-22(2)21-45(41,42)37-15-16-38(23(3)19-37)33(40)26-11-9-24(10-12-26)20-44-30-8-6-7-27(31(30)43-5)18-34-32(39)29-17-28(25-13-14-25)35-36(29)4/h6-12,17,22-23,25H,13-16,18-21H2,1-5H3,(H,34,39)
InChIKeyJFDXVERQHHITLY-UHFFFAOYSA-N
MW637.80 g/mol
LogP3.95
Rot. Bonds12

About 3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide

3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 168731239) has the molecular formula C33H43N5O6S and a molecular weight of 637.80 g/mol. Its IUPAC name is 3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide
PubChem CID168731239
Molecular FormulaC33H43N5O6S
Molecular Weight637.80 g/mol
Exact Mass637.29
IUPAC Name3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1c(CNC(=O)c2cc(C3CC3)nn2C)cccc1OCc1ccc(C(=O)N2CCN(S(=O)(=O)CC(C)C)CC2C)cc1
InChIInChI=1S/C33H43N5O6S/c1-22(2)21-45(41,42)37-15-16-38(23(3)19-37)33(40)26-11-9-24(10-12-26)20-44-30-8-6-7-27(31(30)43-5)18-34-32(39)29-17-28(25-13-14-25)35-36(29)4/h6-12,17,22-23,25H,13-16,18-21H2,1-5H3,(H,34,39)
InChIKeyJFDXVERQHHITLY-UHFFFAOYSA-N
XLogP3.95
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[3-[[4-(4-butylsulfonylpiperazine-1-carbonyl)phenyl]methoxy]-2-methoxyphenyl]methyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
CID 168731233
3-cyclopropyl-N-[[2-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 168731230
3-cyclopropyl-N-[[2-methoxy-3-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 170258643
3-cyclopropyl-1-ethyl-N-[[2-methoxy-3-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 122587993
3-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazole-5-carboxamide
CID 9404708
1-tert-butyl-3-cyclopropyl-N-[(2-propan-2-yloxyphenyl)methyl]pyrazole-5-carboxamide
CID 55908630
4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine
CID 147561444
3-cyclopropyl-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazole-5-carboxamide;3-cyclopropyl-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-methylpyrazole-5-carboxamide;3-cyclopropyl-1-methylpyrazole-5-carboxylic acid;2-(difluoromethoxy)-3-ethoxybenzaldehyde;1-[2-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;(2,4-dimethoxyphenyl)methanamine
CID 158219506
1-tert-butyl-3-cyclopropyl-N-[[2-(difluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 55738342
N-[(2,3-dimethoxyphenyl)methyl]-3-ethoxy-4-(pyridin-3-ylmethoxy)benzamide
CID 46586870
N-[(2,3-dimethoxyphenyl)methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55583046
N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 91460435

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide (CID 168731239) is 3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide is COc1c(CNC(=O)c2cc(C3CC3)nn2C)cccc1OCc1ccc(C(=O)N2CCN(S(=O)(=O)CC(C)C)CC2C)cc1.
What is the InChIKey of 3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is JFDXVERQHHITLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O6S/c1-22(2)21-45(41,42)37-15-16-38(23(3)19-37)33(40)26-11-9-24(10-12-26)20-44-30-8-6-7-27(31(30)43-5)18-34-32(39)29-17-28(25-13-14-25)35-36(29)4/h6-12,17,22-23,25H,13-16,18-21H2,1-5H3,(H,34,39).
What are the key properties of 3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide?
3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 637.80 g/mol, XLogP of 3.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[[2-methoxy-3-[[4-[2-methyl-4-(2-methylpropylsulfonyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 168731239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).