4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine

C18H17ClN4O2S — CID 118628252

IUPAC4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)c1cc(Cl)nc(Nc2cc(CC3CC3)[nH]n2)c1
InChIInChI=1S/C18H17ClN4O2S/c19-16-10-15(26(24,25)14-4-2-1-3-5-14)11-17(20-16)21-18-9-13(22-23-18)8-12-6-7-12/h1-5,9-12H,6-8H2,(H2,20,21,22,23)
InChIKeyIJKFCSCFAVQPCO-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.99
Rot. Bonds6

About 4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine

4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine (PubChem CID 118628252) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine
PubChem CID118628252
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine
SMILESO=S(=O)(c1ccccc1)c1cc(Cl)nc(Nc2cc(CC3CC3)[nH]n2)c1
InChIInChI=1S/C18H17ClN4O2S/c19-16-10-15(26(24,25)14-4-2-1-3-5-14)11-17(20-16)21-18-9-13(22-23-18)8-12-6-7-12/h1-5,9-12H,6-8H2,(H2,20,21,22,23)
InChIKeyIJKFCSCFAVQPCO-UHFFFAOYSA-N
XLogP3.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine (CID 118628252) is 4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine is O=S(=O)(c1ccccc1)c1cc(Cl)nc(Nc2cc(CC3CC3)[nH]n2)c1.
What is the InChIKey of 4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine?
The InChIKey is IJKFCSCFAVQPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c19-16-10-15(26(24,25)14-4-2-1-3-5-14)11-17(20-16)21-18-9-13(22-23-18)8-12-6-7-12/h1-5,9-12H,6-8H2,(H2,20,21,22,23).
What are the key properties of 4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine?
4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine has a molecular weight of 388.88 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-chloro-N-[5-(cyclopropylmethyl)-1H-pyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 118628252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).