1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C27H31N5O2 — CID 144572712

IUPAC1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCCc1cc(C2CC2)n(-c2ccc(C3=NN(C(=O)NC)CCc4ccc(OC)cc43)cc2)n1
InChIInChI=1S/C27H31N5O2/c1-4-5-21-16-25(19-6-7-19)32(29-21)22-11-8-20(9-12-22)26-24-17-23(34-3)13-10-18(24)14-15-31(30-26)27(33)28-2/h8-13,16-17,19H,4-7,14-15H2,1-3H3,(H,28,33)
InChIKeyONGVLRAIADHRSL-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.66
Rot. Bonds6

About 1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 144572712) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID144572712
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCCc1cc(C2CC2)n(-c2ccc(C3=NN(C(=O)NC)CCc4ccc(OC)cc43)cc2)n1
InChIInChI=1S/C27H31N5O2/c1-4-5-21-16-25(19-6-7-19)32(29-21)22-11-8-20(9-12-22)26-24-17-23(34-3)13-10-18(24)14-15-31(30-26)27(33)28-2/h8-13,16-17,19H,4-7,14-15H2,1-3H3,(H,28,33)
InChIKeyONGVLRAIADHRSL-UHFFFAOYSA-N
XLogP4.66
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123209696
1-[4-[[2-(2-chloroethoxy)acetyl]amino]phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 126706408
1-(4-chlorophenyl)-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237470
5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
CID 82089498
N-butyl-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 110372680
N-butan-2-yl-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 110372682
1-[4-(2-chloro-6-methylsulfanylcyclohepta-1,4,6-trien-1-yl)phenyl]-5-cyclopropyl-3-propylpyrazole
CID 134377769
5-cyclopropyl-1-(4-methoxyphenyl)-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 110372681
[1-(4-methylphenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate
CID 1061772
(4R)-7,8-dimethoxy-N-methyl-1-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144572720
1-[5-(2-amino-5-methoxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 11369002
6-methoxy-N,1-dimethyl-4-phenyl-1H-phthalazine-2-carboxamide
CID 70062614

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 144572712) is 1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CCCc1cc(C2CC2)n(-c2ccc(C3=NN(C(=O)NC)CCc4ccc(OC)cc43)cc2)n1.
What is the InChIKey of 1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is ONGVLRAIADHRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-4-5-21-16-25(19-6-7-19)32(29-21)22-11-8-20(9-12-22)26-24-17-23(34-3)13-10-18(24)14-15-31(30-26)27(33)28-2/h8-13,16-17,19H,4-7,14-15H2,1-3H3,(H,28,33).
What are the key properties of 1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-cyclopropyl-3-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 144572712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).