(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C21H29N5O — CID 95141808

IUPAC(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@@H]1CCN(C(=O)c2cc3n(n2)CCCN(Cc2ccccc2)C3)C1
InChIInChI=1S/C21H29N5O/c1-23(2)18-9-12-25(16-18)21(27)20-13-19-15-24(10-6-11-26(19)22-20)14-17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14-16H2,1-2H3/t18-/m1/s1
InChIKeyDCOMEBLMVCUXSM-GOSISDBHSA-N
MW367.50 g/mol
LogP2.07
Rot. Bonds4

About (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone

(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 95141808) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID95141808
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@@H]1CCN(C(=O)c2cc3n(n2)CCCN(Cc2ccccc2)C3)C1
InChIInChI=1S/C21H29N5O/c1-23(2)18-9-12-25(16-18)21(27)20-13-19-15-24(10-6-11-26(19)22-20)14-17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14-16H2,1-2H3/t18-/m1/s1
InChIKeyDCOMEBLMVCUXSM-GOSISDBHSA-N
XLogP2.07
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone
CID 50976050
4-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl)-1-methylpiperazin-2-one
CID 56720323
5-benzyl-N-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 56712060
(5-benzyl-1-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 97442661
5-benzyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50983965
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
methyl (2S,4R)-1-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 50972197
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25374522
[5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
CID 50962354
1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95208356
5-benzyl-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 122663123
5-benzyl-N-[(1R)-1-(furan-2-yl)ethyl]-N-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 95121007

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 95141808) is (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)[C@@H]1CCN(C(=O)c2cc3n(n2)CCCN(Cc2ccccc2)C3)C1.
What is the InChIKey of (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is DCOMEBLMVCUXSM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N5O/c1-23(2)18-9-12-25(16-18)21(27)20-13-19-15-24(10-6-11-26(19)22-20)14-17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14-16H2,1-2H3/t18-/m1/s1.
What are the key properties of (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 367.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95141808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).