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

C21H26ClN5O3 — CID 19549284

IUPAC2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide
SMILESCCOc1ccc(Cn2cc(NC(=O)C(CC)n3cc(Cl)cn3)cn2)cc1OCC
InChIInChI=1S/C21H26ClN5O3/c1-4-18(27-13-16(22)10-24-27)21(28)25-17-11-23-26(14-17)12-15-7-8-19(29-5-2)20(9-15)30-6-3/h7-11,13-14,18H,4-6,12H2,1-3H3,(H,25,28)
InChIKeyYVWZKTNAJJRKTL-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.17
Rot. Bonds10

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

2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide (PubChem CID 19549284) 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]butanamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide
PubChem CID19549284
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]butanamide
SMILESCCOc1ccc(Cn2cc(NC(=O)C(CC)n3cc(Cl)cn3)cn2)cc1OCC
InChIInChI=1S/C21H26ClN5O3/c1-4-18(27-13-16(22)10-24-27)21(28)25-17-11-23-26(14-17)12-15-7-8-19(29-5-2)20(9-15)30-6-3/h7-11,13-14,18H,4-6,12H2,1-3H3,(H,25,28)
InChIKeyYVWZKTNAJJRKTL-UHFFFAOYSA-N
XLogP4.17
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.17
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]-2-methylpropanamide
CID 19338558
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19537035
2-(4-chloropyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]propanamide
CID 19538530
2-(4-chloropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]butanamide
CID 19536822
2,3-dichloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338545
2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide
CID 19551375
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-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(3,4-diethoxyphenyl)acetamide
CID 19395522
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
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19344175

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide (CID 19549284) is 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide is CCOc1ccc(Cn2cc(NC(=O)C(CC)n3cc(Cl)cn3)cn2)cc1OCC.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide?
The InChIKey is YVWZKTNAJJRKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-4-18(27-13-16(22)10-24-27)21(28)25-17-11-23-26(14-17)12-15-7-8-19(29-5-2)20(9-15)30-6-3/h7-11,13-14,18H,4-6,12H2,1-3H3,(H,25,28).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide?
2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide has a molecular weight of 431.92 g/mol, XLogP of 4.17, 10 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]butanamide is sourced from PubChem (CID 19549284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).