(5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone

C15H18ClN5O — CID 138808833

IUPAC(5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)cn1)N1CCCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C15H18ClN5O/c16-12-2-3-14(17-10-12)15(22)21-7-1-6-20(8-9-21)11-13-4-5-18-19-13/h2-5,10H,1,6-9,11H2,(H,18,19)
InChIKeyVKGNNKUMPFVYFM-UHFFFAOYSA-N
MW319.80 g/mol
LogP1.81
Rot. Bonds3

About (5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone

(5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 138808833) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID138808833
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name(5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)cn1)N1CCCN(Cc2ccn[nH]2)CC1
InChIInChI=1S/C15H18ClN5O/c16-12-2-3-14(17-10-12)15(22)21-7-1-6-20(8-9-21)11-13-4-5-18-19-13/h2-5,10H,1,6-9,11H2,(H,18,19)
InChIKeyVKGNNKUMPFVYFM-UHFFFAOYSA-N
XLogP1.81
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
(4-chlorophenyl)-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]methanone
CID 45180520
1-[3-oxo-3-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]propyl]azepan-2-one
CID 138807961
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 80666142
6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile
CID 63750103
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637927
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 104637931
5-[4-(5-chloropyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 135092194
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823041
[(3S)-3-anilinopiperidin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 97082738
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 3793031

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 138808833) is (5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(Cl)cn1)N1CCCN(Cc2ccn[nH]2)CC1.
What is the InChIKey of (5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is VKGNNKUMPFVYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c16-12-2-3-14(17-10-12)15(22)21-7-1-6-20(8-9-21)11-13-4-5-18-19-13/h2-5,10H,1,6-9,11H2,(H,18,19).
What are the key properties of (5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone?
(5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 319.80 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138808833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).