N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C16H12ClF5N8O3 — CID 168841016

IUPACN-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2c(OC(F)(F)F)ccc(C(=O)Nc3nnnn3C)c2Cl)c(C(F)F)n1
InChIInChI=1S/C16H12ClF5N8O3/c1-29-5-7(10(26-29)12(18)19)14(32)23-11-8(33-16(20,21)22)4-3-6(9(11)17)13(31)24-15-25-27-28-30(15)2/h3-5,12H,1-2H3,(H,23,32)(H,24,25,28,31)
InChIKeyWPYWAJZDDSJKKL-UHFFFAOYSA-N
MW494.77 g/mol
LogP2.94
Rot. Bonds6

About N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 168841016) has the molecular formula C16H12ClF5N8O3 and a molecular weight of 494.77 g/mol. Its IUPAC name is N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID168841016
Molecular FormulaC16H12ClF5N8O3
Molecular Weight494.77 g/mol
Exact Mass494.06
IUPAC NameN-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2c(OC(F)(F)F)ccc(C(=O)Nc3nnnn3C)c2Cl)c(C(F)F)n1
InChIInChI=1S/C16H12ClF5N8O3/c1-29-5-7(10(26-29)12(18)19)14(32)23-11-8(33-16(20,21)22)4-3-6(9(11)17)13(31)24-15-25-27-28-30(15)2/h3-5,12H,1-2H3,(H,23,32)(H,24,25,28,31)
InChIKeyWPYWAJZDDSJKKL-UHFFFAOYSA-N
XLogP2.94
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.77
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 168841016) is N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2c(OC(F)(F)F)ccc(C(=O)Nc3nnnn3C)c2Cl)c(C(F)F)n1.
What is the InChIKey of N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is WPYWAJZDDSJKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF5N8O3/c1-29-5-7(10(26-29)12(18)19)14(32)23-11-8(33-16(20,21)22)4-3-6(9(11)17)13(31)24-15-25-27-28-30(15)2/h3-5,12H,1-2H3,(H,23,32)(H,24,25,28,31).
What are the key properties of N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 494.77 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 168841016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).