[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C21H25N7O — CID 71791958

IUPAC[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCN(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C21H25N7O/c29-21(20-17-8-4-5-9-18(17)23-25-20)27-12-10-26(11-13-27)14-19-24-22-15-28(19)16-6-2-1-3-7-16/h1-3,6-7,15H,4-5,8-14H2,(H,23,25)
InChIKeyLRWCBISPMHOHIV-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.83
Rot. Bonds4

About [4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 71791958) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is [4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID71791958
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCN(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C21H25N7O/c29-21(20-17-8-4-5-9-18(17)23-25-20)27-12-10-26(11-13-27)14-19-24-22-15-28(19)16-6-2-1-3-7-16/h1-3,6-7,15H,4-5,8-14H2,(H,23,25)
InChIKeyLRWCBISPMHOHIV-UHFFFAOYSA-N
XLogP1.83
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 126804835
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 126769513
[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46379720
2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 71791957
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 7694246
1-[4-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 46921350
(4-phenylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 77090678
(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46994041
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 154565918
furan-3-yl-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134712403

Frequently Asked Questions

What is the IUPAC name of [4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 71791958) is [4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is O=C(c1n[nH]c2c1CCCC2)N1CCN(Cc2nncn2-c2ccccc2)CC1.
What is the InChIKey of [4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is LRWCBISPMHOHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c29-21(20-17-8-4-5-9-18(17)23-25-20)27-12-10-26(11-13-27)14-19-24-22-15-28(19)16-6-2-1-3-7-16/h1-3,6-7,15H,4-5,8-14H2,(H,23,25).
What are the key properties of [4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 391.48 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 71791958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).