4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide

C21H21ClN8O3 — CID 19276661

IUPAC4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2c(NC(=O)c3ccn(COc4cccc(Cl)c4)n3)cnn2C)cnn1C
InChIInChI=1S/C21H21ClN8O3/c1-13-17(10-23-28(13)2)25-21(32)19-18(11-24-29(19)3)26-20(31)16-7-8-30(27-16)12-33-15-6-4-5-14(22)9-15/h4-11H,12H2,1-3H3,(H,25,32)(H,26,31)
InChIKeySCCYQJHDCKVWIU-UHFFFAOYSA-N
MW468.91 g/mol
LogP2.85
Rot. Bonds7

About 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide

4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide (PubChem CID 19276661) has the molecular formula C21H21ClN8O3 and a molecular weight of 468.91 g/mol. Its IUPAC name is 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
PubChem CID19276661
Molecular FormulaC21H21ClN8O3
Molecular Weight468.91 g/mol
Exact Mass468.14
IUPAC Name4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
SMILESCc1c(NC(=O)c2c(NC(=O)c3ccn(COc4cccc(Cl)c4)n3)cnn2C)cnn1C
InChIInChI=1S/C21H21ClN8O3/c1-13-17(10-23-28(13)2)25-21(32)19-18(11-24-29(19)3)26-20(31)16-7-8-30(27-16)12-33-15-6-4-5-14(22)9-15/h4-11H,12H2,1-3H3,(H,25,32)(H,26,31)
InChIKeySCCYQJHDCKVWIU-UHFFFAOYSA-N
XLogP2.85
TPSA120.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 4777025
methyl 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748828
4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 17024099
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19274919
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275470
1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19276484
4-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341944
N-(1,5-dimethylpyrazol-4-yl)-1-ethyl-4-[(1-ethylpyrazole-3-carbonyl)amino]pyrazole-5-carboxamide
CID 19262390
1-[(3-chlorophenoxy)methyl]-N-(3-methoxypropyl)pyrazole-3-carboxamide
CID 19276667
1-[(3-chlorophenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19276597
4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396359

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide (CID 19276661) is 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide is Cc1c(NC(=O)c2c(NC(=O)c3ccn(COc4cccc(Cl)c4)n3)cnn2C)cnn1C.
What is the InChIKey of 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
The InChIKey is SCCYQJHDCKVWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O3/c1-13-17(10-23-28(13)2)25-21(32)19-18(11-24-29(19)3)26-20(31)16-7-8-30(27-16)12-33-15-6-4-5-14(22)9-15/h4-11H,12H2,1-3H3,(H,25,32)(H,26,31).
What are the key properties of 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide?
4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide has a molecular weight of 468.91 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19276661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).