3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide

C18H22N8O — CID 136618629

IUPAC3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]nc(-c2nc3c([nH]2)=CC2=CNNC2C=3)c1C(=O)NC1CCNCC1
InChIInChI=1S/C18H22N8O/c1-9-15(18(27)21-11-2-4-19-5-3-11)16(26-24-9)17-22-13-6-10-8-20-25-12(10)7-14(13)23-17/h6-8,11-12,19-20,25H,2-5H2,1H3,(H,21,27)(H,22,23)(H,24,26)
InChIKeyICWBYRWDLQIADA-UHFFFAOYSA-N
MW366.43 g/mol
LogP-1.48
Rot. Bonds3

About 3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide

3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide (PubChem CID 136618629) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide
PubChem CID136618629
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]nc(-c2nc3c([nH]2)=CC2=CNNC2C=3)c1C(=O)NC1CCNCC1
InChIInChI=1S/C18H22N8O/c1-9-15(18(27)21-11-2-4-19-5-3-11)16(26-24-9)17-22-13-6-10-8-20-25-12(10)7-14(13)23-17/h6-8,11-12,19-20,25H,2-5H2,1H3,(H,21,27)(H,22,23)(H,24,26)
InChIKeyICWBYRWDLQIADA-UHFFFAOYSA-N
XLogP-1.48
TPSA122.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide (CID 136618629) is 3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide is Cc1[nH]nc(-c2nc3c([nH]2)=CC2=CNNC2C=3)c1C(=O)NC1CCNCC1.
What is the InChIKey of 3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide?
The InChIKey is ICWBYRWDLQIADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O/c1-9-15(18(27)21-11-2-4-19-5-3-11)16(26-24-9)17-22-13-6-10-8-20-25-12(10)7-14(13)23-17/h6-8,11-12,19-20,25H,2-5H2,1H3,(H,21,27)(H,22,23)(H,24,26).
What are the key properties of 3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide?
3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide has a molecular weight of 366.43 g/mol, XLogP of -1.48, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,5,8a-tetrahydroimidazo[4,5-f]indazol-6-yl)-5-methyl-N-piperidin-4-yl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 136618629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).