1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one

C15H21N7O2 — CID 91776124

IUPAC1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(CCn1cnnn1)N1CCCn2nc(C(O)C3CC3)cc2C1
InChIInChI=1S/C15H21N7O2/c23-14(4-7-21-10-16-18-19-21)20-5-1-6-22-12(9-20)8-13(17-22)15(24)11-2-3-11/h8,10-11,15,24H,1-7,9H2
InChIKeyDCILUZAVXSLUGD-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.14
Rot. Bonds5

About 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one

1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 91776124) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID91776124
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESO=C(CCn1cnnn1)N1CCCn2nc(C(O)C3CC3)cc2C1
InChIInChI=1S/C15H21N7O2/c23-14(4-7-21-10-16-18-19-21)20-5-1-6-22-12(9-20)8-13(17-22)15(24)11-2-3-11/h8,10-11,15,24H,1-7,9H2
InChIKeyDCILUZAVXSLUGD-UHFFFAOYSA-N
XLogP0.14
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one (CID 91776124) is 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one is O=C(CCn1cnnn1)N1CCCn2nc(C(O)C3CC3)cc2C1.
What is the InChIKey of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is DCILUZAVXSLUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2/c23-14(4-7-21-10-16-18-19-21)20-5-1-6-22-12(9-20)8-13(17-22)15(24)11-2-3-11/h8,10-11,15,24H,1-7,9H2.
What are the key properties of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 331.38 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 91776124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).