(5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone

C20H21ClN4O — CID 136537801

IUPAC(5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone
SMILESCc1cccc(NC2CCN(C(=O)c3n[nH]c4ccc(Cl)cc34)CC2)c1
InChIInChI=1S/C20H21ClN4O/c1-13-3-2-4-16(11-13)22-15-7-9-25(10-8-15)20(26)19-17-12-14(21)5-6-18(17)23-24-19/h2-6,11-12,15,22H,7-10H2,1H3,(H,23,24)
InChIKeyXBHQNSQHLGDTSU-UHFFFAOYSA-N
MW368.87 g/mol
LogP4.24
Rot. Bonds3

About (5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone

(5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone (PubChem CID 136537801) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is (5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone
PubChem CID136537801
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name(5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone
SMILESCc1cccc(NC2CCN(C(=O)c3n[nH]c4ccc(Cl)cc34)CC2)c1
InChIInChI=1S/C20H21ClN4O/c1-13-3-2-4-16(11-13)22-15-7-9-25(10-8-15)20(26)19-17-12-14(21)5-6-18(17)23-24-19/h2-6,11-12,15,22H,7-10H2,1H3,(H,23,24)
InChIKeyXBHQNSQHLGDTSU-UHFFFAOYSA-N
XLogP4.24
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone (CID 136537801) is (5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone is Cc1cccc(NC2CCN(C(=O)c3n[nH]c4ccc(Cl)cc34)CC2)c1.
What is the InChIKey of (5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone?
The InChIKey is XBHQNSQHLGDTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-13-3-2-4-16(11-13)22-15-7-9-25(10-8-15)20(26)19-17-12-14(21)5-6-18(17)23-24-19/h2-6,11-12,15,22H,7-10H2,1H3,(H,23,24).
What are the key properties of (5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone?
(5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone has a molecular weight of 368.87 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indazol-3-yl)-[4-(3-methylanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 136537801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).