(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone

C12H20ClN5O — CID 77086875

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2[nH]nc(N)c2Cl)CC1
InChIInChI=1S/C12H20ClN5O/c1-17(2)8-4-3-6-18(7-5-8)12(19)10-9(13)11(14)16-15-10/h8H,3-7H2,1-2H3,(H3,14,15,16)
InChIKeyDULHNKJHXAFOOZ-UHFFFAOYSA-N
MW285.78 g/mol
LogP1.20
Rot. Bonds2

About (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone (PubChem CID 77086875) has the molecular formula C12H20ClN5O and a molecular weight of 285.78 g/mol. Its IUPAC name is (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone
PubChem CID77086875
Molecular FormulaC12H20ClN5O
Molecular Weight285.78 g/mol
Exact Mass285.14
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2[nH]nc(N)c2Cl)CC1
InChIInChI=1S/C12H20ClN5O/c1-17(2)8-4-3-6-18(7-5-8)12(19)10-9(13)11(14)16-15-10/h8H,3-7H2,1-2H3,(H3,14,15,16)
InChIKeyDULHNKJHXAFOOZ-UHFFFAOYSA-N
XLogP1.20
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone (CID 77086875) is (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone is CN(C)C1CCCN(C(=O)c2[nH]nc(N)c2Cl)CC1.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone?
The InChIKey is DULHNKJHXAFOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5O/c1-17(2)8-4-3-6-18(7-5-8)12(19)10-9(13)11(14)16-15-10/h8H,3-7H2,1-2H3,(H3,14,15,16).
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone has a molecular weight of 285.78 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone is sourced from PubChem (CID 77086875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).