methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea

C32H39N7O5S2 — CID 87519547

IUPACmethanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea
SMILESCS(=O)(=O)O.Cc1ccc(-n2nc(C3(C)CC3)cc2NC(=O)Nc2cnc(N3CCN(C(=O)c4sccc4C)CC3)c(C)c2)cc1
InChIInChI=1S/C31H35N7O2S.CH4O3S/c1-20-5-7-24(8-6-20)38-26(18-25(35-38)31(4)10-11-31)34-30(40)33-23-17-22(3)28(32-19-23)36-12-14-37(15-13-36)29(39)27-21(2)9-16-41-27;1-5(2,3)4/h5-9,16-19H,10-15H2,1-4H3,(H2,33,34,40);1H3,(H,2,3,4)
InChIKeyMQUYSCSJRDHJKH-UHFFFAOYSA-N
MW665.84 g/mol
LogP5.42
Rot. Bonds6

About methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea

methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 87519547) has the molecular formula C32H39N7O5S2 and a molecular weight of 665.84 g/mol. Its IUPAC name is methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Namemethanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea
PubChem CID87519547
Molecular FormulaC32H39N7O5S2
Molecular Weight665.84 g/mol
Exact Mass665.25
IUPAC Namemethanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea
SMILESCS(=O)(=O)O.Cc1ccc(-n2nc(C3(C)CC3)cc2NC(=O)Nc2cnc(N3CCN(C(=O)c4sccc4C)CC3)c(C)c2)cc1
InChIInChI=1S/C31H35N7O2S.CH4O3S/c1-20-5-7-24(8-6-20)38-26(18-25(35-38)31(4)10-11-31)34-30(40)33-23-17-22(3)28(32-19-23)36-12-14-37(15-13-36)29(39)27-21(2)9-16-41-27;1-5(2,3)4/h5-9,16-19H,10-15H2,1-4H3,(H2,33,34,40);1H3,(H,2,3,4)
InChIKeyMQUYSCSJRDHJKH-UHFFFAOYSA-N
XLogP5.42
TPSA149.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea (CID 87519547) is methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea is CS(=O)(=O)O.Cc1ccc(-n2nc(C3(C)CC3)cc2NC(=O)Nc2cnc(N3CCN(C(=O)c4sccc4C)CC3)c(C)c2)cc1.
What is the InChIKey of methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea?
The InChIKey is MQUYSCSJRDHJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2S.CH4O3S/c1-20-5-7-24(8-6-20)38-26(18-25(35-38)31(4)10-11-31)34-30(40)33-23-17-22(3)28(32-19-23)36-12-14-37(15-13-36)29(39)27-21(2)9-16-41-27;1-5(2,3)4/h5-9,16-19H,10-15H2,1-4H3,(H2,33,34,40);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea?
methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 665.84 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-methyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 87519547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).