N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

C20H27N5O — CID 95876895

IUPACN-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESCc1ccnc([C@H](NC(=O)CCc2cc3n(n2)CCCNC3)C2CC2)c1
InChIInChI=1S/C20H27N5O/c1-14-7-9-22-18(11-14)20(15-3-4-15)23-19(26)6-5-16-12-17-13-21-8-2-10-25(17)24-16/h7,9,11-12,15,20-21H,2-6,8,10,13H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyYOEKKOBNTNYYMS-HXUWFJFHSA-N
MW353.47 g/mol
LogP2.28
Rot. Bonds6

About N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (PubChem CID 95876895) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.

Molecular Properties

Compound NameN-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
PubChem CID95876895
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC NameN-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
SMILESCc1ccnc([C@H](NC(=O)CCc2cc3n(n2)CCCNC3)C2CC2)c1
InChIInChI=1S/C20H27N5O/c1-14-7-9-22-18(11-14)20(15-3-4-15)23-19(26)6-5-16-12-17-13-21-8-2-10-25(17)24-16/h7,9,11-12,15,20-21H,2-6,8,10,13H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyYOEKKOBNTNYYMS-HXUWFJFHSA-N
XLogP2.28
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 95861719
ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate
CID 112547177
N-[(1S)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 95874109
N-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-methylsulfanylacetamide
CID 125436602
N-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-(methylamino)acetamide
CID 95554873
N-[(1R)-1-imidazo[1,2-a]pyrimidin-2-ylpropyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 95895815
N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70706905
N-[(1-benzylimidazol-2-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70711181
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 122565470
N-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 125442656
1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride
CID 154894563
N-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70711394

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The IUPAC name of N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide (CID 95876895) is N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide.
What is the SMILES notation for N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The canonical SMILES for N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is Cc1ccnc([C@H](NC(=O)CCc2cc3n(n2)CCCNC3)C2CC2)c1.
What is the InChIKey of N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
The InChIKey is YOEKKOBNTNYYMS-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H27N5O/c1-14-7-9-22-18(11-14)20(15-3-4-15)23-19(26)6-5-16-12-17-13-21-8-2-10-25(17)24-16/h7,9,11-12,15,20-21H,2-6,8,10,13H2,1H3,(H,23,26)/t20-/m1/s1.
What are the key properties of N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide?
N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide has a molecular weight of 353.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide is sourced from PubChem (CID 95876895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).