1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

C18H16FN5O4S — CID 158877184

IUPAC1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
SMILESCn1cc(Cn2c(=O)[nH]c3cc(F)c(S(=O)(=O)CC4(C#N)CC4)cc3c2=O)cn1
InChIInChI=1S/C18H16FN5O4S/c1-23-7-11(6-21-23)8-24-16(25)12-4-15(13(19)5-14(12)22-17(24)26)29(27,28)10-18(9-20)2-3-18/h4-7H,2-3,8,10H2,1H3,(H,22,26)
InChIKeyJCOUZNCDJKOAPC-UHFFFAOYSA-N
MW417.42 g/mol
LogP0.69
Rot. Bonds5

About 1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (PubChem CID 158877184) has the molecular formula C18H16FN5O4S and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
PubChem CID158877184
Molecular FormulaC18H16FN5O4S
Molecular Weight417.42 g/mol
Exact Mass417.09
IUPAC Name1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
SMILESCn1cc(Cn2c(=O)[nH]c3cc(F)c(S(=O)(=O)CC4(C#N)CC4)cc3c2=O)cn1
InChIInChI=1S/C18H16FN5O4S/c1-23-7-11(6-21-23)8-24-16(25)12-4-15(13(19)5-14(12)22-17(24)26)29(27,28)10-18(9-20)2-3-18/h4-7H,2-3,8,10H2,1H3,(H,22,26)
InChIKeyJCOUZNCDJKOAPC-UHFFFAOYSA-N
XLogP0.69
TPSA130.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(1-ethynylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazoline-2,4-dione
CID 153256136
1-(cyclopropylmethyl)-7-fluoro-6-[(1-methylcyclopropyl)methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 160672382
3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonic acid;hydrochloride
CID 175312121
6-[(1-ethynylcyclopropyl)methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 159267573
6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 147048812
1-butyl-6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
CID 147296050
6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione
CID 157097398
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3251158
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134183448
3-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115337744
5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 62376136

Frequently Asked Questions

What is the IUPAC name of 1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (CID 158877184) is 1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile is Cn1cc(Cn2c(=O)[nH]c3cc(F)c(S(=O)(=O)CC4(C#N)CC4)cc3c2=O)cn1.
What is the InChIKey of 1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The InChIKey is JCOUZNCDJKOAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O4S/c1-23-7-11(6-21-23)8-24-16(25)12-4-15(13(19)5-14(12)22-17(24)26)29(27,28)10-18(9-20)2-3-18/h4-7H,2-3,8,10H2,1H3,(H,22,26).
What are the key properties of 1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile has a molecular weight of 417.42 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]sulfonylmethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158877184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).