N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine

C22H27N5 — CID 56892807

IUPACN,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine
SMILESCN(C)Cc1cc2n(n1)CCCN(Cc1cccc(-c3ccccn3)c1)C2
InChIInChI=1S/C22H27N5/c1-25(2)16-20-14-21-17-26(11-6-12-27(21)24-20)15-18-7-5-8-19(13-18)22-9-3-4-10-23-22/h3-5,7-10,13-14H,6,11-12,15-17H2,1-2H3
InChIKeyWRGZWVLUJVCQST-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.41
Rot. Bonds5

About N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine

N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine (PubChem CID 56892807) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine
PubChem CID56892807
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC NameN,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine
SMILESCN(C)Cc1cc2n(n1)CCCN(Cc1cccc(-c3ccccn3)c1)C2
InChIInChI=1S/C22H27N5/c1-25(2)16-20-14-21-17-26(11-6-12-27(21)24-20)15-18-7-5-8-19(13-18)22-9-3-4-10-23-22/h3-5,7-10,13-14H,6,11-12,15-17H2,1-2H3
InChIKeyWRGZWVLUJVCQST-UHFFFAOYSA-N
XLogP3.41
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine (CID 56892807) is N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine is CN(C)Cc1cc2n(n1)CCCN(Cc1cccc(-c3ccccn3)c1)C2.
What is the InChIKey of N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine?
The InChIKey is WRGZWVLUJVCQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-25(2)16-20-14-21-17-26(11-6-12-27(21)24-20)15-18-7-5-8-19(13-18)22-9-3-4-10-23-22/h3-5,7-10,13-14H,6,11-12,15-17H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine?
N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine has a molecular weight of 361.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine is sourced from PubChem (CID 56892807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).