7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C24H28ClN5 — CID 59828818

IUPAC7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(-n3ccc(NCC4CC4)n3)cc1)CCNCC2
InChIInChI=1S/C24H28ClN5/c25-22-8-5-19-9-12-26-13-10-21(19)24(22)28-16-18-3-6-20(7-4-18)30-14-11-23(29-30)27-15-17-1-2-17/h3-8,11,14,17,26,28H,1-2,9-10,12-13,15-16H2,(H,27,29)
InChIKeyCYRNHRLKYYFNQC-UHFFFAOYSA-N
MW421.98 g/mol
LogP4.65
Rot. Bonds7

About 7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 59828818) has the molecular formula C24H28ClN5 and a molecular weight of 421.98 g/mol. Its IUPAC name is 7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID59828818
Molecular FormulaC24H28ClN5
Molecular Weight421.98 g/mol
Exact Mass421.20
IUPAC Name7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(-n3ccc(NCC4CC4)n3)cc1)CCNCC2
InChIInChI=1S/C24H28ClN5/c25-22-8-5-19-9-12-26-13-10-21(19)24(22)28-16-18-3-6-20(7-4-18)30-14-11-23(29-30)27-15-17-1-2-17/h3-8,11,14,17,26,28H,1-2,9-10,12-13,15-16H2,(H,27,29)
InChIKeyCYRNHRLKYYFNQC-UHFFFAOYSA-N
XLogP4.65
TPSA53.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 59828818) is 7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc(-n3ccc(NCC4CC4)n3)cc1)CCNCC2.
What is the InChIKey of 7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is CYRNHRLKYYFNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5/c25-22-8-5-19-9-12-26-13-10-21(19)24(22)28-16-18-3-6-20(7-4-18)30-14-11-23(29-30)27-15-17-1-2-17/h3-8,11,14,17,26,28H,1-2,9-10,12-13,15-16H2,(H,27,29).
What are the key properties of 7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 421.98 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[4-[3-(cyclopropylmethylamino)pyrazol-1-yl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 59828818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).