N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide

C16H20N6O — CID 118745999

IUPACN-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
SMILESO=C(NCC1CC1)C1CN(c2ncccn2)Cc2ccnn2C1
InChIInChI=1S/C16H20N6O/c23-15(19-8-12-2-3-12)13-9-21(16-17-5-1-6-18-16)11-14-4-7-20-22(14)10-13/h1,4-7,12-13H,2-3,8-11H2,(H,19,23)
InChIKeyVTOKNKXBMAQBJL-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.84
Rot. Bonds4

About N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide

N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide (PubChem CID 118745999) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
PubChem CID118745999
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC NameN-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
SMILESO=C(NCC1CC1)C1CN(c2ncccn2)Cc2ccnn2C1
InChIInChI=1S/C16H20N6O/c23-15(19-8-12-2-3-12)13-9-21(16-17-5-1-6-18-16)11-14-4-7-20-22(14)10-13/h1,4-7,12-13H,2-3,8-11H2,(H,19,23)
InChIKeyVTOKNKXBMAQBJL-UHFFFAOYSA-N
XLogP0.84
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide (CID 118745999) is N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide is O=C(NCC1CC1)C1CN(c2ncccn2)Cc2ccnn2C1.
What is the InChIKey of N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
The InChIKey is VTOKNKXBMAQBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c23-15(19-8-12-2-3-12)13-9-21(16-17-5-1-6-18-16)11-14-4-7-20-22(14)10-13/h1,4-7,12-13H,2-3,8-11H2,(H,19,23).
What are the key properties of N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide?
N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide has a molecular weight of 312.38 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 118745999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).