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

C27H31N5O2 — CID 123209696

IUPAC1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCc1cc(C2CC2)n(-c2ccc(C3=NN(C(=O)NC)C(C)Cc4ccc(OC)cc43)cc2)n1
InChIInChI=1S/C27H31N5O2/c1-5-21-15-25(18-6-7-18)32(29-21)22-11-8-19(9-12-22)26-24-16-23(34-4)13-10-20(24)14-17(2)31(30-26)27(33)28-3/h8-13,15-18H,5-7,14H2,1-4H3,(H,28,33)
InChIKeyRHPYMFVZUJVIOQ-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.66
Rot. Bonds5

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

1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 123209696) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID123209696
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCc1cc(C2CC2)n(-c2ccc(C3=NN(C(=O)NC)C(C)Cc4ccc(OC)cc43)cc2)n1
InChIInChI=1S/C27H31N5O2/c1-5-21-15-25(18-6-7-18)32(29-21)22-11-8-19(9-12-22)26-24-16-23(34-4)13-10-20(24)14-17(2)31(30-26)27(33)28-3/h8-13,15-18H,5-7,14H2,1-4H3,(H,28,33)
InChIKeyRHPYMFVZUJVIOQ-UHFFFAOYSA-N
XLogP4.66
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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-propylpyrazol-1-yl)phenyl]-8-methoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144572712
1-(4-chlorophenyl)-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237470
1-(4-chlorophenyl)-8-cyclopropyl-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73292397
1-[4-(3-hydroxycyclopentyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 126706444
N,4-dimethyl-1-(4-methylphenyl)-8-[(6-methyl-2-pyridinyl)methoxy]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 134249784
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237418
7,8-dimethoxy-N,4-dimethyl-1-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 121317248
4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066683
4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123888539
1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 123209696) is 1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CCc1cc(C2CC2)n(-c2ccc(C3=NN(C(=O)NC)C(C)Cc4ccc(OC)cc43)cc2)n1.
What is the InChIKey of 1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is RHPYMFVZUJVIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-5-21-15-25(18-6-7-18)32(29-21)22-11-8-19(9-12-22)26-24-16-23(34-4)13-10-20(24)14-17(2)31(30-26)27(33)28-3/h8-13,15-18H,5-7,14H2,1-4H3,(H,28,33).
What are the key properties of 1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-[4-(5-cyclopropyl-3-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.66, 5 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-ethylpyrazol-1-yl)phenyl]-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 123209696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).