4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide

C21H25ClN6O3 — CID 17024099

IUPAC4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCc1cc(OCn2ccc(C(=O)Nc3cnn(C)c3C(=O)NCC(C)C)n2)ccc1Cl
InChIInChI=1S/C21H25ClN6O3/c1-13(2)10-23-21(30)19-18(11-24-27(19)4)25-20(29)17-7-8-28(26-17)12-31-15-5-6-16(22)14(3)9-15/h5-9,11,13H,10,12H2,1-4H3,(H,23,30)(H,25,29)
InChIKeyGYZVLVNRXSHQKS-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.25
Rot. Bonds8

About 4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide

4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide (PubChem CID 17024099) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
PubChem CID17024099
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCc1cc(OCn2ccc(C(=O)Nc3cnn(C)c3C(=O)NCC(C)C)n2)ccc1Cl
InChIInChI=1S/C21H25ClN6O3/c1-13(2)10-23-21(30)19-18(11-24-27(19)4)25-20(29)17-7-8-28(26-17)12-31-15-5-6-16(22)14(3)9-15/h5-9,11,13H,10,12H2,1-4H3,(H,23,30)(H,25,29)
InChIKeyGYZVLVNRXSHQKS-UHFFFAOYSA-N
XLogP3.25
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19274310
4-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341944
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 4862750
4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19276661
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19296577
4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396359
4-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19275776
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19276180
1-[(4-chloro-3-methylphenoxy)methyl]-N-cyclopropylpyrazole-3-carboxamide
CID 19271346
1-[(4-chloro-3-methylphenoxy)methyl]-N-[2-(diethylamino)ethyl]pyrazole-3-carboxamide
CID 19274319
dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19271311
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19404050

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide?
The IUPAC name of 4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide (CID 17024099) is 4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide is Cc1cc(OCn2ccc(C(=O)Nc3cnn(C)c3C(=O)NCC(C)C)n2)ccc1Cl.
What is the InChIKey of 4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide?
The InChIKey is GYZVLVNRXSHQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-13(2)10-23-21(30)19-18(11-24-27(19)4)25-20(29)17-7-8-28(26-17)12-31-15-5-6-16(22)14(3)9-15/h5-9,11,13H,10,12H2,1-4H3,(H,23,30)(H,25,29).
What are the key properties of 4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide?
4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 17024099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).