4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide

C23H26ClF6N9O — CID 178109617

IUPAC4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESC[C@H]1CN(c2ccc(NC(=O)CCC(F)(F)F)c(-c3nn[nH]n3)c2)CCN1.FC(F)(F)c1n[nH]c(C2CC2)c1Cl
InChIInChI=1S/C16H20F3N7O.C7H6ClF3N2/c1-10-9-26(7-6-20-10)11-2-3-13(12(8-11)15-22-24-25-23-15)21-14(27)4-5-16(17,18)19;8-4-5(3-1-2-3)12-13-6(4)7(9,10)11/h2-3,8,10,20H,4-7,9H2,1H3,(H,21,27)(H,22,23,24,25);3H,1-2H2,(H,12,13)/t10-;/m0./s1
InChIKeyPDQIDRIVSJCFRB-PPHPATTJSA-N
MW593.96 g/mol
LogP4.91
Rot. Bonds6

About 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide

4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (PubChem CID 178109617) has the molecular formula C23H26ClF6N9O and a molecular weight of 593.96 g/mol. Its IUPAC name is 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
PubChem CID178109617
Molecular FormulaC23H26ClF6N9O
Molecular Weight593.96 g/mol
Exact Mass593.19
IUPAC Name4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESC[C@H]1CN(c2ccc(NC(=O)CCC(F)(F)F)c(-c3nn[nH]n3)c2)CCN1.FC(F)(F)c1n[nH]c(C2CC2)c1Cl
InChIInChI=1S/C16H20F3N7O.C7H6ClF3N2/c1-10-9-26(7-6-20-10)11-2-3-13(12(8-11)15-22-24-25-23-15)21-14(27)4-5-16(17,18)19;8-4-5(3-1-2-3)12-13-6(4)7(9,10)11/h2-3,8,10,20H,4-7,9H2,1H3,(H,21,27)(H,22,23,24,25);3H,1-2H2,(H,12,13)/t10-;/m0./s1
InChIKeyPDQIDRIVSJCFRB-PPHPATTJSA-N
XLogP4.91
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.96
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The IUPAC name of 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide (CID 178109617) is 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide.
What is the SMILES notation for 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The canonical SMILES for 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide is C[C@H]1CN(c2ccc(NC(=O)CCC(F)(F)F)c(-c3nn[nH]n3)c2)CCN1.FC(F)(F)c1n[nH]c(C2CC2)c1Cl.
What is the InChIKey of 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
The InChIKey is PDQIDRIVSJCFRB-PPHPATTJSA-N. The full InChI is InChI=1S/C16H20F3N7O.C7H6ClF3N2/c1-10-9-26(7-6-20-10)11-2-3-13(12(8-11)15-22-24-25-23-15)21-14(27)4-5-16(17,18)19;8-4-5(3-1-2-3)12-13-6(4)7(9,10)11/h2-3,8,10,20H,4-7,9H2,1H3,(H,21,27)(H,22,23,24,25);3H,1-2H2,(H,12,13)/t10-;/m0./s1.
What are the key properties of 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide?
4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide has a molecular weight of 593.96 g/mol, XLogP of 4.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;4,4,4-trifluoro-N-[4-[(3S)-3-methylpiperazin-1-yl]-2-(2H-tetrazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 178109617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).