N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine

C19H21ClN6 — CID 131643430

IUPACN-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine
SMILESClc1cccc(CN2Cc3ccnn3CC(CNc3ncccn3)C2)c1
InChIInChI=1S/C19H21ClN6/c20-17-4-1-3-15(9-17)11-25-12-16(10-23-19-21-6-2-7-22-19)13-26-18(14-25)5-8-24-26/h1-9,16H,10-14H2,(H,21,22,23)
InChIKeyMLHIWBMFTIZDEK-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.07
Rot. Bonds5

About N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine

N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine (PubChem CID 131643430) has the molecular formula C19H21ClN6 and a molecular weight of 368.87 g/mol. Its IUPAC name is N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine
PubChem CID131643430
Molecular FormulaC19H21ClN6
Molecular Weight368.87 g/mol
Exact Mass368.15
IUPAC NameN-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine
SMILESClc1cccc(CN2Cc3ccnn3CC(CNc3ncccn3)C2)c1
InChIInChI=1S/C19H21ClN6/c20-17-4-1-3-15(9-17)11-25-12-16(10-23-19-21-6-2-7-22-19)13-26-18(14-25)5-8-24-26/h1-9,16H,10-14H2,(H,21,22,23)
InChIKeyMLHIWBMFTIZDEK-UHFFFAOYSA-N
XLogP3.07
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[(2-methoxy-3-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine
CID 131656289
N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 155860824
N-[(5-propylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)methyl]pyrimidin-2-amine
CID 133141858
N-[[5-[(3-chlorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]methanesulfonamide
CID 131678067
2-(furan-2-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 133140707
3-[[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzonitrile
CID 97463437
(7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124781866
N-[[5-[(3,4-difluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide
CID 131656327
N-[2-[5-[(3-chlorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]methanesulfonamide
CID 131677673
(7R)-7-(pyridin-2-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463588
5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 67958777
(7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463317

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine (CID 131643430) is N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine is Clc1cccc(CN2Cc3ccnn3CC(CNc3ncccn3)C2)c1.
What is the InChIKey of N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine?
The InChIKey is MLHIWBMFTIZDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6/c20-17-4-1-3-15(9-17)11-25-12-16(10-23-19-21-6-2-7-22-19)13-26-18(14-25)5-8-24-26/h1-9,16H,10-14H2,(H,21,22,23).
What are the key properties of N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine?
N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine has a molecular weight of 368.87 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 131643430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).