(E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide

C22H24ClN5O2 — CID 136636740

IUPAC(E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCc1nc(-n2nc(C(C)(C)C)cc2NC(=O)/C=C/c2ccccc2Cl)[nH]c(=O)c1C
InChIInChI=1S/C22H24ClN5O2/c1-13-14(2)24-21(26-20(13)30)28-18(12-17(27-28)22(3,4)5)25-19(29)11-10-15-8-6-7-9-16(15)23/h6-12H,1-5H3,(H,25,29)(H,24,26,30)/b11-10+
InChIKeyNERWXQGRXCDKSO-ZHACJKMWSA-N
MW425.92 g/mol
LogP4.18
Rot. Bonds4

About (E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide

(E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 136636740) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is (E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID136636740
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name(E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCc1nc(-n2nc(C(C)(C)C)cc2NC(=O)/C=C/c2ccccc2Cl)[nH]c(=O)c1C
InChIInChI=1S/C22H24ClN5O2/c1-13-14(2)24-21(26-20(13)30)28-18(12-17(27-28)22(3,4)5)25-19(29)11-10-15-8-6-7-9-16(15)23/h6-12H,1-5H3,(H,25,29)(H,24,26,30)/b11-10+
InChIKeyNERWXQGRXCDKSO-ZHACJKMWSA-N
XLogP4.18
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 56573444
N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide
CID 136636760
(Z)-N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-3-phenylprop-2-enamide
CID 135955414
N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 136636752
(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 2473791
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 5125643
(E)-N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-3-phenylprop-2-enamide
CID 42731413
2,5-dichloro-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 135551527
(Z)-N-[1-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 136605331
2,4-dichloro-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 135551526
(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 56550983
(E)-3-(2-chlorophenyl)-N-[6-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6025623

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide (CID 136636740) is (E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide is Cc1nc(-n2nc(C(C)(C)C)cc2NC(=O)/C=C/c2ccccc2Cl)[nH]c(=O)c1C.
What is the InChIKey of (E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is NERWXQGRXCDKSO-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-13-14(2)24-21(26-20(13)30)28-18(12-17(27-28)22(3,4)5)25-19(29)11-10-15-8-6-7-9-16(15)23/h6-12H,1-5H3,(H,25,29)(H,24,26,30)/b11-10+.
What are the key properties of (E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 425.92 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 136636740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).