(5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone

C11H16IN3O — CID 126824528

IUPAC(5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cn[nH]c2I)CC1
InChIInChI=1S/C11H16IN3O/c1-8-3-2-5-15(6-4-8)11(16)9-7-13-14-10(9)12/h7-8H,2-6H2,1H3,(H,13,14)
InChIKeyUVCBBZKEGQVQBA-UHFFFAOYSA-N
MW333.17 g/mol
LogP2.28
Rot. Bonds1

About (5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone

(5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone (PubChem CID 126824528) has the molecular formula C11H16IN3O and a molecular weight of 333.17 g/mol. Its IUPAC name is (5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone
PubChem CID126824528
Molecular FormulaC11H16IN3O
Molecular Weight333.17 g/mol
Exact Mass333.03
IUPAC Name(5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cn[nH]c2I)CC1
InChIInChI=1S/C11H16IN3O/c1-8-3-2-5-15(6-4-8)11(16)9-7-13-14-10(9)12/h7-8H,2-6H2,1H3,(H,13,14)
InChIKeyUVCBBZKEGQVQBA-UHFFFAOYSA-N
XLogP2.28
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 113228669
(4-bromo-1H-pyrazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 56725958
(2-hydroxy-5-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 62045285
(3-hydroxynaphthalen-2-yl)-(4-methylazepan-1-yl)methanone
CID 62045780
(4-methylazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 84581077
(3-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 55247851
(5-methyl-1H-pyrazol-4-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 62065172
(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 55209897
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
[(2R)-azetidin-2-yl]-(4-methylazepan-1-yl)methanone;hydrochloride
CID 130670248
(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 103989224
(2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 63627576

Frequently Asked Questions

What is the IUPAC name of (5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone (CID 126824528) is (5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2cn[nH]c2I)CC1.
What is the InChIKey of (5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone?
The InChIKey is UVCBBZKEGQVQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O/c1-8-3-2-5-15(6-4-8)11(16)9-7-13-14-10(9)12/h7-8H,2-6H2,1H3,(H,13,14).
What are the key properties of (5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone?
(5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone has a molecular weight of 333.17 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-1H-pyrazol-4-yl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 126824528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).