(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide

C21H24ClN7O — CID 24590744

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c1Cl
InChIInChI=1S/C21H24ClN7O/c1-3-4-12-28-20(22)18(14(2)25-28)10-11-19(30)23-16-7-5-6-15(13-16)21-24-26-27-29(21)17-8-9-17/h5-7,10-11,13,17H,3-4,8-9,12H2,1-2H3,(H,23,30)/b11-10+
InChIKeyUGYGEFQFLSSUKS-ZHACJKMWSA-N
MW425.92 g/mol
LogP4.29
Rot. Bonds8

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide (PubChem CID 24590744) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
PubChem CID24590744
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c1Cl
InChIInChI=1S/C21H24ClN7O/c1-3-4-12-28-20(22)18(14(2)25-28)10-11-19(30)23-16-7-5-6-15(13-16)21-24-26-27-29(21)17-8-9-17/h5-7,10-11,13,17H,3-4,8-9,12H2,1-2H3,(H,23,30)/b11-10+
InChIKeyUGYGEFQFLSSUKS-ZHACJKMWSA-N
XLogP4.29
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869941
4-chloro-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]butanamide
CID 63309384
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 42999695
3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid
CID 62232063
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9145853
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590755
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590742
(E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24608608
2-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]acetamide;hydrochloride
CID 119276593
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-phenylsulfanylbutanamide
CID 24590710
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methylpentanamide
CID 30047811

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide (CID 24590744) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
The InChIKey is UGYGEFQFLSSUKS-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-3-4-12-28-20(22)18(14(2)25-28)10-11-19(30)23-16-7-5-6-15(13-16)21-24-26-27-29(21)17-8-9-17/h5-7,10-11,13,17H,3-4,8-9,12H2,1-2H3,(H,23,30)/b11-10+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide has a molecular weight of 425.92 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 24590744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).