4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one

C19H22ClN3O3S — CID 58308459

IUPAC4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESC=C(C)c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H22ClN3O3S/c1-12(2)13-7-8-14(18(24)15-11-21-23(3)19(15)25)16(20)17(13)22-27(26)9-5-4-6-10-27/h7-8,11,21H,1,4-6,9-10H2,2-3H3
InChIKeyHGRCVHYQDCDLMR-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.91
Rot. Bonds4

About 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308459) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308459
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESC=C(C)c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H22ClN3O3S/c1-12(2)13-7-8-14(18(24)15-11-21-23(3)19(15)25)16(20)17(13)22-27(26)9-5-4-6-10-27/h7-8,11,21H,1,4-6,9-10H2,2-3H3
InChIKeyHGRCVHYQDCDLMR-UHFFFAOYSA-N
XLogP3.91
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308459) is 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one is C=C(C)c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is HGRCVHYQDCDLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-12(2)13-7-8-14(18(24)15-11-21-23(3)19(15)25)16(20)17(13)22-27(26)9-5-4-6-10-27/h7-8,11,21H,1,4-6,9-10H2,2-3H3.
What are the key properties of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 407.92 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).