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

C18H27N7O — CID 95861719

IUPACN-[(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
SMILESCCn1ncnc1[C@H](NC(=O)CCc1cc2n(n1)CCCNC2)C1CC1
InChIInChI=1S/C18H27N7O/c1-2-24-18(20-12-21-24)17(13-4-5-13)22-16(26)7-6-14-10-15-11-19-8-3-9-25(15)23-14/h10,12-13,17,19H,2-9,11H2,1H3,(H,22,26)/t17-/m1/s1
InChIKeyOBDDULHMTSKKMY-QGZVFWFLSA-N
MW357.46 g/mol
LogP1.19
Rot. Bonds7

About 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

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 (PubChem CID 95861719) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID95861719
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC NameN-[(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
SMILESCCn1ncnc1[C@H](NC(=O)CCc1cc2n(n1)CCCNC2)C1CC1
InChIInChI=1S/C18H27N7O/c1-2-24-18(20-12-21-24)17(13-4-5-13)22-16(26)7-6-14-10-15-11-19-8-3-9-25(15)23-14/h10,12-13,17,19H,2-9,11H2,1H3,(H,22,26)/t17-/m1/s1
InChIKeyOBDDULHMTSKKMY-QGZVFWFLSA-N
XLogP1.19
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncnc1[C@H](NC(=O)CCc1cc2n(n1)CCCNC2)C1CC1.
What is the InChIKey of 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?
The InChIKey is OBDDULHMTSKKMY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N7O/c1-2-24-18(20-12-21-24)17(13-4-5-13)22-16(26)7-6-14-10-15-11-19-8-3-9-25(15)23-14/h10,12-13,17,19H,2-9,11H2,1H3,(H,22,26)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 357.46 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95861719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).