2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide

C21H26ClN5O3 — CID 19338558

IUPAC2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide
SMILESCCOc1ccc(Cn2cc(NC(=O)C(C)(C)n3cc(Cl)cn3)cn2)cc1OCC
InChIInChI=1S/C21H26ClN5O3/c1-5-29-18-8-7-15(9-19(18)30-6-2)12-26-14-17(11-23-26)25-20(28)21(3,4)27-13-16(22)10-24-27/h7-11,13-14H,5-6,12H2,1-4H3,(H,25,28)
InChIKeyIHGKNSBVJZLQQW-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.95
Rot. Bonds9

About 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide

2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide (PubChem CID 19338558) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide
PubChem CID19338558
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide
SMILESCCOc1ccc(Cn2cc(NC(=O)C(C)(C)n3cc(Cl)cn3)cn2)cc1OCC
InChIInChI=1S/C21H26ClN5O3/c1-5-29-18-8-7-15(9-19(18)30-6-2)12-26-14-17(11-23-26)25-20(28)21(3,4)27-13-16(22)10-24-27/h7-11,13-14H,5-6,12H2,1-4H3,(H,25,28)
InChIKeyIHGKNSBVJZLQQW-UHFFFAOYSA-N
XLogP3.95
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19549284
2-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19346927
2-(4-bromopyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-methylpropanamide
CID 19407748
2,3-dichloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338545
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(3,4-diethoxyphenyl)acetamide
CID 19395522
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477039
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19544108
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(2-methylphenoxy)acetamide
CID 19338560
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19338598
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19537035
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344221
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19338461

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide (CID 19338558) is 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide is CCOc1ccc(Cn2cc(NC(=O)C(C)(C)n3cc(Cl)cn3)cn2)cc1OCC.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide?
The InChIKey is IHGKNSBVJZLQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-5-29-18-8-7-15(9-19(18)30-6-2)12-26-14-17(11-23-26)25-20(28)21(3,4)27-13-16(22)10-24-27/h7-11,13-14H,5-6,12H2,1-4H3,(H,25,28).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide?
2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide has a molecular weight of 431.92 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 19338558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).