1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C21H31N5O — CID 56714261

IUPAC1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCC(C)c1cc(C2CCN(C(=O)CCc3n[nH]c4c3CCCC4)CC2)[nH]n1
InChIInChI=1S/C21H31N5O/c1-14(2)19-13-20(25-24-19)15-9-11-26(12-10-15)21(27)8-7-18-16-5-3-4-6-17(16)22-23-18/h13-15H,3-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWYHOLZLSNXWDQL-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.47
Rot. Bonds5

About 1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 56714261) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID56714261
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCC(C)c1cc(C2CCN(C(=O)CCc3n[nH]c4c3CCCC4)CC2)[nH]n1
InChIInChI=1S/C21H31N5O/c1-14(2)19-13-20(25-24-19)15-9-11-26(12-10-15)21(27)8-7-18-16-5-3-4-6-17(16)22-23-18/h13-15H,3-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWYHOLZLSNXWDQL-UHFFFAOYSA-N
XLogP3.47
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 56714261) is 1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is CC(C)c1cc(C2CCN(C(=O)CCc3n[nH]c4c3CCCC4)CC2)[nH]n1.
What is the InChIKey of 1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is WYHOLZLSNXWDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-14(2)19-13-20(25-24-19)15-9-11-26(12-10-15)21(27)8-7-18-16-5-3-4-6-17(16)22-23-18/h13-15H,3-12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 369.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 56714261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).